2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C29H27N5O — CID 53043732

IUPAC2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3nc(N4CCC(Cc5ccccc5)CC4)c4ccccc4n3)o2)cc1
InChIInChI=1S/C29H27N5O/c1-20-11-13-23(14-12-20)28-32-33-29(35-28)26-30-25-10-6-5-9-24(25)27(31-26)34-17-15-22(16-18-34)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3
InChIKeyGPNNRGAOKXLPGQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP6.11
Rot. Bonds5

About 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 53043732) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID53043732
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3nc(N4CCC(Cc5ccccc5)CC4)c4ccccc4n3)o2)cc1
InChIInChI=1S/C29H27N5O/c1-20-11-13-23(14-12-20)28-32-33-29(35-28)26-30-25-10-6-5-9-24(25)27(31-26)34-17-15-22(16-18-34)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3
InChIKeyGPNNRGAOKXLPGQ-UHFFFAOYSA-N
XLogP6.11
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 53043732) is 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3nc(N4CCC(Cc5ccccc5)CC4)c4ccccc4n3)o2)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is GPNNRGAOKXLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-20-11-13-23(14-12-20)28-32-33-29(35-28)26-30-25-10-6-5-9-24(25)27(31-26)34-17-15-22(16-18-34)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3.
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 461.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)quinazolin-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53043732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).